[[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-imidazol-1-ylbenzoate

C48H54N6O11 — CID 161285317

About [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-imidazol-1-ylbenzoate

[[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-imidazol-1-ylbenzoate (PubChem CID 161285317) has the molecular formula C48H54N6O11 and a molecular weight of 890.99 g/mol. Its IUPAC name is [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-imidazol-1-ylbenzoate.

Molecular Properties

• Compound Name: [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-imidazol-1-ylbenzoate
• PubChem CID: 161285317
• Molecular Formula: C48H54N6O11
• Molecular Weight: 890.99 g/mol
• Exact Mass: 890.39
• IUPAC Name: [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-imidazol-1-ylbenzoate
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(C)=O)C(=O)OCc3ccccc3)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(-n2ccnc2)cc1
• InChI: InChI=1S/C48H54N6O11/c1-5-8-10-15-37(40(6-2)54(31-55)65-47(60)34-16-19-36(20-17-34)53-25-24-49-30-53)44(57)50-29-51-46(59)42-23-22-41(64-42)35-18-21-38(43(27-35)62-7-3)45(58)52-39(26-32(4)56)48(61)63-28-33-13-11-9-12-14-33/h9,11-14,16-25,27,30-31,37,39-40H,5-8,10,15,26,28-29H2,1-4H3,(H,50,57)(H,51,59)(H,52,58)/t37-,39+,40-/m1/s1
• InChIKey: VFQDDASOEUOPLH-FBABDBIBSA-N
• XLogP: 6.36
• TPSA: 217.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.99
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-imidazol-1-ylbenzoate?

The IUPAC name of [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-imidazol-1-ylbenzoate (CID 161285317) is [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-imidazol-1-ylbenzoate.

What is the SMILES notation for [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-imidazol-1-ylbenzoate?

The canonical SMILES for [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-imidazol-1-ylbenzoate is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(C)=O)C(=O)OCc3ccccc3)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(-n2ccnc2)cc1.

What is the InChIKey of [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-imidazol-1-ylbenzoate?

The InChIKey is VFQDDASOEUOPLH-FBABDBIBSA-N. The full InChI is InChI=1S/C48H54N6O11/c1-5-8-10-15-37(40(6-2)54(31-55)65-47(60)34-16-19-36(20-17-34)53-25-24-49-30-53)44(57)50-29-51-46(59)42-23-22-41(64-42)35-18-21-38(43(27-35)62-7-3)45(58)52-39(26-32(4)56)48(61)63-28-33-13-11-9-12-14-33/h9,11-14,16-25,27,30-31,37,39-40H,5-8,10,15,26,28-29H2,1-4H3,(H,50,57)(H,51,59)(H,52,58)/t37-,39+,40-/m1/s1.

What are the key properties of [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-imidazol-1-ylbenzoate?

[[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-imidazol-1-ylbenzoate has a molecular weight of 890.99 g/mol, XLogP of 6.36, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-imidazol-1-ylbenzoate is sourced from PubChem (CID 161285317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).